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Information card for entry 7052051
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| Coordinates | 7052051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Cryptant-S6-Me2 |
|---|---|
| Chemical name | Cryptant-S6-Me2 |
| Formula | C19 H36 S6 |
| Calculated formula | C19 H36 S6 |
| SMILES | CC12CSCCCSCC(CSCCCSC1)(CSCCCSC2)C |
| Title of publication | Syntheses of a series of S6 thioether cages and their coordination chemistry with Ag+ |
| Authors of publication | Alberto, Roger; Angst, Daniela; Ortner, Kirstin; Abram, Ulrich; Schubiger, P. August; Kaden, Thomas A. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 3 |
| Pages of publication | 409 |
| a | 9.432 ± 0.001 Å |
| b | 27.584 ± 0.002 Å |
| c | 9.901 ± 0.001 Å |
| α | 90° |
| β | 114.26 ± 0.01° |
| γ | 90° |
| Cell volume | 2348.5 ± 0.4 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0957 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052051.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052051.cif |
| 180074 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20. |
7052051.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052051.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052051.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052051.cif |
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Users of the data should acknowledge the original authors of the
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